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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C4H5N (Pyrrole)
1A1 C2V
1910171554
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H INChIKey=KAESVJOAVNADME-UHFFFAOYSA-N
TPSSh/STO-3G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
1.1408 |
|
1.1408 |
0.0000 |
0.0000 |
H2 |
0.0000 |
0.0000 |
2.1852 |
|
2.1852 |
0.0000 |
0.0000 |
C3 |
0.0000 |
1.1478 |
0.3266 |
|
0.3266 |
1.1478 |
0.0000 |
C4 |
0.0000 |
-1.1478 |
0.3266 |
|
0.3266 |
-1.1478 |
0.0000 |
C5 |
0.0000 |
0.7179 |
-0.9910 |
|
-0.9910 |
0.7179 |
0.0000 |
C6 |
0.0000 |
-0.7179 |
-0.9910 |
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-0.9910 |
-0.7179 |
0.0000 |
H7 |
0.0000 |
2.1479 |
0.7718 |
|
0.7718 |
2.1479 |
0.0000 |
H8 |
0.0000 |
-2.1479 |
0.7718 |
|
0.7718 |
-2.1479 |
0.0000 |
H9 |
0.0000 |
1.3664 |
-1.8713 |
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-1.8713 |
1.3664 |
0.0000 |
H10 |
0.0000 |
-1.3664 |
-1.8713 |
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-1.8713 |
-1.3664 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
H2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
N1 |
|
1.0444 |
1.4073 |
1.4073 |
2.2494 |
2.2494 |
2.1793 |
2.1793 |
3.3075 |
3.3075 |
H2 |
1.0444 |
| 2.1845 |
2.1845 |
3.2563 |
3.2563 |
2.5712 |
2.5712 |
4.2805 |
4.2805 |
C3 |
1.4073 |
2.1845 |
| 2.2957 |
1.3860 |
2.2841 |
1.0946 |
3.3256 |
2.2088 |
3.3395 |
C4 |
1.4073 |
2.1845 |
2.2957 |
| 2.2841 |
1.3860 |
3.3256 |
1.0946 |
3.3395 |
2.2088 |
C5 |
2.2494 |
3.2563 |
1.3860 |
2.2841 |
|
1.4358 |
2.2698 |
3.3645 |
1.0934 |
2.2626 |
C6 |
2.2494 |
3.2563 |
2.2841 |
1.3860 |
1.4358 |
| 3.3645 |
2.2698 |
2.2626 |
1.0934 |
H7 |
2.1793 |
2.5712 |
1.0946 |
3.3256 |
2.2698 |
3.3645 |
| 4.2957 |
2.7562 |
4.3973 |
H8 |
2.1793 |
2.5712 |
3.3256 |
1.0946 |
3.3645 |
2.2698 |
4.2957 |
| 4.3973 |
2.7562 |
H9 |
3.3075 |
4.2805 |
2.2088 |
3.3395 |
1.0934 |
2.2626 |
2.7562 |
4.3973 |
| 2.7328 |
H10 |
3.3075 |
4.2805 |
3.3395 |
2.2088 |
2.2626 |
1.0934 |
4.3973 |
2.7562 |
2.7328 |
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Maximum atom distance is 4.3973Å
between atoms H7 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
C5 |
107.275 |
|
N1 |
C4 |
C6 |
107.275 |
C3 |
N1 |
C4 |
109.305 |
|
C3 |
C5 |
C6 |
108.072 |
C4 |
C6 |
C5 |
108.072 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C3 |
H7 |
120.658 |
|
N1 |
C4 |
H8 |
120.658 |
H2 |
N1 |
C3 |
125.347 |
|
H2 |
N1 |
C4 |
125.347 |
C3 |
C5 |
H9 |
125.550 |
|
C4 |
C6 |
H10 |
125.550 |
C5 |
C3 |
H7 |
132.067 |
|
C5 |
C6 |
H10 |
126.377 |
C6 |
C4 |
H8 |
132.067 |
|
C6 |
C5 |
H9 |
126.377 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.